CID 59359313

C41H22IrN3OS2- — CID 59359313

IUPAC—
SMILES[Ir].[c-]1csc2c1c1nccn1c1sc(-c3cccc(-n4c5ccccc5c5cc(-c6ccc7oc8ccccc8c7c6)ccc54)c3)cc21
InChIInChI=1S/C41H22N3OS2.Ir/c1-3-10-34-28(8-1)31-21-24(25-13-15-37-32(22-25)29-9-2-4-11-36(29)45-37)12-14-35(31)44(34)27-7-5-6-26(20-27)38-23-33-39-30(16-19-46-39)40-42-17-18-43(40)41(33)47-38;/h1-15,17-23H;/q-1;
InChIKeyKATOVKHBHQQVFQ-UHFFFAOYSA-N
MW829.00 g/mol
LogP11.89
Rot. Bonds3

About CID 59359313

CID 59359313 (PubChem CID 59359313) has the molecular formula C41H22IrN3OS2- and a molecular weight of 829.00 g/mol.

Molecular Properties

Compound NameCID 59359313
PubChem CID59359313
Molecular FormulaC41H22IrN3OS2-
Molecular Weight829.00 g/mol
Exact Mass829.08
IUPAC Name—
SMILES[Ir].[c-]1csc2c1c1nccn1c1sc(-c3cccc(-n4c5ccccc5c5cc(-c6ccc7oc8ccccc8c7c6)ccc54)c3)cc21
InChIInChI=1S/C41H22N3OS2.Ir/c1-3-10-34-28(8-1)31-21-24(25-13-15-37-32(22-25)29-9-2-4-11-36(29)45-37)12-14-35(31)44(34)27-7-5-6-26(20-27)38-23-33-39-30(16-19-46-39)40-42-17-18-43(40)41(33)47-38;/h1-15,17-23H;/q-1;
InChIKeyKATOVKHBHQQVFQ-UHFFFAOYSA-N
XLogP11.89
TPSA35.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.00
LogP ≤ 511.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59359313?
The IUPAC name of CID 59359313 (CID 59359313) is not available.
What is the SMILES notation for CID 59359313?
The canonical SMILES for CID 59359313 is [Ir].[c-]1csc2c1c1nccn1c1sc(-c3cccc(-n4c5ccccc5c5cc(-c6ccc7oc8ccccc8c7c6)ccc54)c3)cc21.
What is the InChIKey of CID 59359313?
The InChIKey is KATOVKHBHQQVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H22N3OS2.Ir/c1-3-10-34-28(8-1)31-21-24(25-13-15-37-32(22-25)29-9-2-4-11-36(29)45-37)12-14-35(31)44(34)27-7-5-6-26(20-27)38-23-33-39-30(16-19-46-39)40-42-17-18-43(40)41(33)47-38;/h1-15,17-23H;/q-1;.
What are the key properties of CID 59359313?
CID 59359313 has a molecular weight of 829.00 g/mol, XLogP of 11.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59359313 is sourced from PubChem (CID 59359313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).